(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium

C19H22NO2+ — CID 9265625

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H21NO2/c1-3-15(4-2)20-12-14-11-18(21)22-17-10-9-13-7-5-6-8-16(13)19(14)17/h5-11,15,20H,3-4,12H2,1-2H3/p+1
InChIKeyCKQTXVXYMKSECZ-UHFFFAOYSA-O
MW296.39 g/mol
LogP3.20
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium

(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium (PubChem CID 9265625) has the molecular formula C19H22NO2+ and a molecular weight of 296.39 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
PubChem CID9265625
Molecular FormulaC19H22NO2+
Molecular Weight296.39 g/mol
Exact Mass296.16
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H21NO2/c1-3-15(4-2)20-12-14-11-18(21)22-17-10-9-13-7-5-6-8-16(13)19(14)17/h5-11,15,20H,3-4,12H2,1-2H3/p+1
InChIKeyCKQTXVXYMKSECZ-UHFFFAOYSA-O
XLogP3.20
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 8877915
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9101967
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium (CID 9265625) is (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium is CCC(CC)[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium?
The InChIKey is CKQTXVXYMKSECZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21NO2/c1-3-15(4-2)20-12-14-11-18(21)22-17-10-9-13-7-5-6-8-16(13)19(14)17/h5-11,15,20H,3-4,12H2,1-2H3/p+1.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium?
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium has a molecular weight of 296.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium is sourced from PubChem (CID 9265625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).